(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C29H31ClO6 — CID 71712431

IUPAC(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCc3ccccc3Cl)c(OC)c2)cc1OC
InChIInChI=1S/C29H31ClO6/c1-32-25-10-8-19(16-27(25)33-2)14-22-18-36-29(31)23(22)15-20-9-11-26(28(17-20)34-3)35-13-12-21-6-4-5-7-24(21)30/h4-11,16-17,22-23H,12-15,18H2,1-3H3/t22-,23+/m0/s1
InChIKeyJIVBTNAMYFKKBU-XZOQPEGZSA-N
MW511.01 g/mol
LogP5.56
Rot. Bonds11

About (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 71712431) has the molecular formula C29H31ClO6 and a molecular weight of 511.01 g/mol. Its IUPAC name is (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID71712431
Molecular FormulaC29H31ClO6
Molecular Weight511.01 g/mol
Exact Mass510.18
IUPAC Name(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCc3ccccc3Cl)c(OC)c2)cc1OC
InChIInChI=1S/C29H31ClO6/c1-32-25-10-8-19(16-27(25)33-2)14-22-18-36-29(31)23(22)15-20-9-11-26(28(17-20)34-3)35-13-12-21-6-4-5-7-24(21)30/h4-11,16-17,22-23H,12-15,18H2,1-3H3/t22-,23+/m0/s1
InChIKeyJIVBTNAMYFKKBU-XZOQPEGZSA-N
XLogP5.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
CID 163066909
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 66549365
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 71712431) is (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCCc3ccccc3Cl)c(OC)c2)cc1OC.
What is the InChIKey of (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is JIVBTNAMYFKKBU-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H31ClO6/c1-32-25-10-8-19(16-27(25)33-2)14-22-18-36-29(31)23(22)15-20-9-11-26(28(17-20)34-3)35-13-12-21-6-4-5-7-24(21)30/h4-11,16-17,22-23H,12-15,18H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 511.01 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 71712431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).